GENERAL INFO

Title: 000088754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.010224247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 0.7623 -2.4136 2.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4515 -63.5892 -73.9036 -5.8423 6.8388 -1.6011

JOB |

Energies

Energy Value Units
SCF Done: -538.010221146 Eh
Zero-point correction 0.198048 Eh
Thermal correction to Energy 0.208244 Eh
Thermal correction to Enthalpy 0.209188 Eh
Thermal correction to Gibbs Free Energy 0.162812 Eh
Sum of electronic and zero-point Energies -537.812173 Eh
Sum of electronic and thermal Energies -537.801977 Eh
Sum of electronic and thermal Enthalpies -537.801033 Eh
Sum of electronic and thermal Free Energies -537.847409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 0.7266 -2.4218 2.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4590 -63.7518 -73.8439 -5.6749 6.5650 -1.6405

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